trans-cinnamoylcocaine

Base Information

• Chemical Name: trans-cinnamoylcocaine
• CAS No.: 50763-20-7
• Molecular Formula: C19H23NO4
• Molecular Weight: 329.396
• UNII: O3I44O988U
• DSSTox Substance ID: DTXSID701334867
• Nikkaji Number: J2.314.663K,J10.204K
• Wikipedia: Methylecgonine_cinnamate
• Wikidata: Q2408443
• Mol file: 50763-20-7.mol

Synonyms:trans-cinnamoylcocaine

Chemical Property of trans-cinnamoylcocaine

Chemical Property:

• Boiling Point: 437.8±45.0 °C(Predicted)
• PKA: 8.76±0.60(Predicted)
• PSA: 55.84000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 2.20520
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 329.16270821
• Heavy Atom Count: 24
• Complexity: 498

Purity/Quality:

99% ^*data from raw suppliers

TRANS-CINNAMOYLCOCAINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C=CC3=CC=CC=C3)C(=O)OC
• Isomeric SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)/C=C/C3=CC=CC=C3)C(=O)OC

Technology Process of trans-cinnamoylcocaine

There total 2 articles about trans-cinnamoylcocaine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

cinnamoyl chloride (102-92-1,17082-09-6) → (1R)-3exo-trans-cinnamoyloxy-tropane-2endo-carboxylic acid methyl ester (521-67-5,50763-20-7,50763-21-8)

Guidance literature:

at 150 - 160 ℃;

Reference yield:

methanol (67-56-1) → trans-cinnamoylcocaine (50763-20-7)

Guidance literature:

With hydrogenchloride;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + trans-cinnamoylcocaine (50763-20-7) → Cinnamic acid (621-82-9) + ecgonine (481-37-8)

Guidance literature:

upstream raw materials:

methanol

cinnamoyl chloride

Downstream raw materials:

Cinnamic acid

ecgonine